5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline

C16H17Cl2N2O6P — CID 88685260

IUPAC5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline
SMILESCOP(=O)(OC)C(C)Nc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17Cl2N2O6P/c1-10(27(23,24-2)25-3)19-14-9-12(5-6-15(14)20(21)22)26-16-7-4-11(17)8-13(16)18/h4-10,19H,1-3H3
InChIKeyGGDFIDZPGLZOED-UHFFFAOYSA-N
MW435.20 g/mol
LogP5.94
Rot. Bonds8

About 5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline

5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline (PubChem CID 88685260) has the molecular formula C16H17Cl2N2O6P and a molecular weight of 435.20 g/mol. Its IUPAC name is 5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline
PubChem CID88685260
Molecular FormulaC16H17Cl2N2O6P
Molecular Weight435.20 g/mol
Exact Mass434.02
IUPAC Name5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline
SMILESCOP(=O)(OC)C(C)Nc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17Cl2N2O6P/c1-10(27(23,24-2)25-3)19-14-9-12(5-6-15(14)20(21)22)26-16-7-4-11(17)8-13(16)18/h4-10,19H,1-3H3
InChIKeyGGDFIDZPGLZOED-UHFFFAOYSA-N
XLogP5.94
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.20
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(1-dimethoxyphosphorylethyl)-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
CID 88685616
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate
CID 88685396
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline
CID 70443253
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide
CID 70560532
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide
CID 54009631
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
2-[[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]methyl]oxirane
CID 71387086

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline?
The IUPAC name of 5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline (CID 88685260) is 5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline.
What is the SMILES notation for 5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline?
The canonical SMILES for 5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline is COP(=O)(OC)C(C)Nc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline?
The InChIKey is GGDFIDZPGLZOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N2O6P/c1-10(27(23,24-2)25-3)19-14-9-12(5-6-15(14)20(21)22)26-16-7-4-11(17)8-13(16)18/h4-10,19H,1-3H3.
What are the key properties of 5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline?
5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline has a molecular weight of 435.20 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline is sourced from PubChem (CID 88685260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).